R Sathish Kumar, Murugesh Easwaran, C Nilavamudhan, P Shanmughavel
DBT-Bioinformatics Center, Computational Biology lab, Bioinformatics Department, Bharathiar University, Coimbatore – 641046, Tamilnadu, India.


Amyloid beta, Presenilin, Apolipoprotein E and Acetylcholine structure−stability findings, emerges as an optimal target for alzheimer disease. The development of toxic proteins and neurotransmitters-selective inhibitors is thus a major focus of the treatment of Alzheimer disease. A molecular interaction of Amyloid beta (inhibitors: 2A4CP, 4AP, 4AA, 3,4DHB, 2HEB), Presenilin (inhibitor: γ secretase modulator), Apolipo protein (inhibitor: Gycosamin­oglycans) and Acetylcholine (inhibitors: DMXBA and allosteric potentiators) were performed and the differences in their interaction were investigated. The base form of molecular interaction study performed by Schrodinger suite, we analysed cascading aminoacids cluster by extra precision interaction which potential structure has based docking force field algorithm i.e Optical Polarised Liquid Simulation. Since the molecular simulation optimacy has to maintain, we did it with induced fit docking format to get the optimised protein and drug target. We analysed the complex structure with lipo philic interaction possibility by giving lowest penality. After final interaction complex retrieved, we performed post docking analysis i.e conformational search. This has made it possible to develop drugs based on the inhibition of toxic protein and neurotransmitters. While recent research has obtained and solidified there are no cures for Alzheimer’s disease. However, all drug therapies revealed so far can only alleviate symptoms or temporarily retard the progression of the disease. So this interaction studies of toxic proteins and neurotransmitters as pioneer attempt and may contribute to control of Alzheimer disease.Read more…

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